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	hartrees
Energy at 0K	-614.388306
Energy at 298.15K	-614.394191
HF Energy	-614.388306
Nuclear repulsion energy	159.860837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3742	46.39
2	A'	3105	2984	14.97
3	A'	3013	2896	36.66
4	A'	1522	1463	2.78
5	A'	1489	1430	4.45
6	A'	1454	1397	1.84
7	A'	1297	1247	2.10
8	A'	1234	1186	43.15
9	A'	1100	1057	95.07
10	A'	1039	998	15.77
11	A'	793	762	62.50
12	A'	394	378	2.33
13	A'	245	236	8.75
14	A"	3168	3044	6.25
15	A"	3053	2934	32.33
16	A"	1303	1252	0.07
17	A"	1207	1160	0.52
18	A"	1060	1018	2.32
19	A"	799	768	0.22
20	A"	214	205	111.77
21	A"	123	118	15.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.963	-0.554	0.000
C2	0.000	0.609	0.000
Cl3	-1.681	0.014	0.000
O4	2.258	0.004	0.000
H5	0.783	-1.173	0.887
H6	0.783	-1.173	-0.887
H7	0.133	1.224	0.888
H8	0.133	1.224	-0.888
H9	2.899	-0.707	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5098	2.7039	1.4111	1.0965	1.0965	2.1533	2.1533	1.9429
C2	1.5098		1.7828	2.3377	2.1393	2.1393	1.0880	1.0880	3.1842
Cl3	2.7039	1.7828		3.9391	2.8757	2.8757	2.3540	2.3540	4.6368
O4	1.4111	2.3377	3.9391		2.0856	2.0856	2.6056	2.6056	0.9581
H5	1.0965	2.1393	2.8757	2.0856		1.7743	2.4835	3.0525	2.3414
H6	1.0965	2.1393	2.8757	2.0856	1.7743		3.0525	2.4835	2.3414
H7	2.1533	1.0880	2.3540	2.6056	2.4835	3.0525		1.7752	3.4883
H8	2.1533	1.0880	2.3540	2.6056	3.0525	2.4835	1.7752		3.4883
H9	1.9429	3.1842	4.6368	0.9581	2.3414	2.3414	3.4883	3.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.132	C1	C2	H7	110.930
C1	C2	H8	110.930	C1	O4	H9	108.675
C2	C1	O4	106.275	C2	C1	H5	109.309
C2	C1	H6	109.309	Cl3	C2	H7	107.696
Cl3	C2	H8	107.696	O4	C1	H5	111.943
O4	C1	H6	111.943	H5	C1	H6	108.016
H7	C2	H8	109.345

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.019
2	C	-0.115
3	Cl	-0.174
4	O	-0.327
5	H	0.071
6	H	0.071
7	H	0.127
8	H	0.127
9	H	0.202

	x	y	z	Total
	1.757	-0.967	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	7.703	0.095	0.000
y	0.095	5.481	0.000
z	0.000	0.000	4.837

<r²>	136.941
(<r²>)^1/2	11.702

All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)